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ENAMINE-ZINC06586639

 MMsINC code: MMs01678613
Type: Neutral
Formula: C26H27NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C26H27NO2/c1-16-13-18(15-17-9-11-19(12-10-17)26(2,3)4)24-21(14-16)23(25(28)29)20-7-5-6-8-22(20)27-24/h5-12,15-16H,13-14H2,1-4H3,(H,28,29)/b18-15+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.507 g/mol  logS: -7.46842  SlogP: 6.35337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040057  Sterimol/B1: 2.15282  Sterimol/B2: 2.73994  Sterimol/B3: 4.37791
  Sterimol/B4: 9.6146  Sterimol/L: 18.2861 
 
 Surface and Volume Properties
  Accessible surface: 667.785  Positive charged surface: 406.771  Negative charged surface: 256.165  Volume: 391.375
  Hydrophobic surface: 496.444  Hydrophilic surface: 171.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01678614
ENAMINE-ZINC06586639